(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-5-iodotetradec-5-enyl) 4-bromobenzoate

C21H13BrF17IO2 — CID 150184402

IUPAC(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-5-iodotetradec-5-enyl) 4-bromobenzoate
SMILESO=C(OCCCCC(I)=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C21H13BrF17IO2/c22-11-6-4-10(5-7-11)13(41)42-8-2-1-3-12(40)9-14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)39/h4-7,9H,1-3,8H2
InChIKeyFMCHQLDKSVXEJX-UHFFFAOYSA-N
MW827.11 g/mol
LogP10.10
Rot. Bonds13

About (7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-5-iodotetradec-5-enyl) 4-bromobenzoate

(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-5-iodotetradec-5-enyl) 4-bromobenzoate (PubChem CID 150184402) has the molecular formula C21H13BrF17IO2 and a molecular weight of 827.11 g/mol. Its IUPAC name is (7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-5-iodotetradec-5-enyl) 4-bromobenzoate.

Molecular Properties

Compound Name(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-5-iodotetradec-5-enyl) 4-bromobenzoate
PubChem CID150184402
Molecular FormulaC21H13BrF17IO2
Molecular Weight827.11 g/mol
Exact Mass825.89
IUPAC Name(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-5-iodotetradec-5-enyl) 4-bromobenzoate
SMILESO=C(OCCCCC(I)=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C21H13BrF17IO2/c22-11-6-4-10(5-7-11)13(41)42-8-2-1-3-12(40)9-14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)39/h4-7,9H,1-3,8H2
InChIKeyFMCHQLDKSVXEJX-UHFFFAOYSA-N
XLogP10.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.11
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-5-iodotetradec-5-enyl) 4-bromobenzoate with MolForge

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Related Compounds

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CID 153324036
4-chlorobutyl 4-bromobenzoate
CID 16743393
(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene
CID 11093095
octadecyl 4-bromobenzoate
CID 543643
6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate
CID 177401041
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91743507
4-fluoropentyl 4-bromobenzoate
CID 154714588
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
hexyl 3-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate
CID 100925131
octyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate
CID 100925120
3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
CID 87321833
3-cyclooctylpropyl 4-bromobenzoate
CID 123141211

Frequently Asked Questions

What is the IUPAC name of (7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-5-iodotetradec-5-enyl) 4-bromobenzoate?
The IUPAC name of (7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-5-iodotetradec-5-enyl) 4-bromobenzoate (CID 150184402) is (7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-5-iodotetradec-5-enyl) 4-bromobenzoate.
What is the SMILES notation for (7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-5-iodotetradec-5-enyl) 4-bromobenzoate?
The canonical SMILES for (7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-5-iodotetradec-5-enyl) 4-bromobenzoate is O=C(OCCCCC(I)=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of (7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-5-iodotetradec-5-enyl) 4-bromobenzoate?
The InChIKey is FMCHQLDKSVXEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF17IO2/c22-11-6-4-10(5-7-11)13(41)42-8-2-1-3-12(40)9-14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)39/h4-7,9H,1-3,8H2.
What are the key properties of (7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-5-iodotetradec-5-enyl) 4-bromobenzoate?
(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-5-iodotetradec-5-enyl) 4-bromobenzoate has a molecular weight of 827.11 g/mol, XLogP of 10.10, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-5-iodotetradec-5-enyl) 4-bromobenzoate is sourced from PubChem (CID 150184402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).